4-(4-chlorophenyl)-2-methyl-1,3-thiazole

• ChemBase ID: 229140
• Molecular Formular: C10H8ClNS
• Molecular Mass: 209.69522
• Monoisotopic Mass: 209.00659794
• SMILES: n1c(csc1C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1csc(n1)C
• InChI: InChI=1S/C10H8ClNS/c1-7-12-10(6-13-7)8-2-4-9(11)5-3-8/h2-6H,1H3
• InChIKey: FOCILOSWFFTFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-(4-chlorophenyl)-2-methyl-1,3-thiazole
• Synonyms: 4-(4-Chlorophenyl)-2-Methylthiazole; 4-(4-Chloro-phenyl)-2-methyl-thiazole

Database IDs

• CAS Number: 24840-75-3
• MDL Number: MFCD00458172
• PubChem SID: 164285050
• PubChem CID: 698890

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3917527
• LogD (pH = 7.4): 3.3922179
• Log P: 3.3922236
• Molar Refractivity: 55.2761 cm^3
• Polarizability: 22.668394 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 3.803

Product Information

• Purity: 95%; 98%